A1 Journal article (refereed)
Growth, Single crystal investigation, Hirshfeld surface analysis, DFT studies, Molecular docking, Physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex (2021)

Oueslati, Y., El Bakri, Y., Valkonen, A., Gómez García, C. J., Anouar, E. H., & Smirani, W. (2021). Growth, Single crystal investigation, Hirshfeld surface analysis, DFT studies, Molecular docking, Physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex. Journal of Solid State Chemistry, 301, Article 122319. https://doi.org/10.1016/j.jssc.2021.122319

JYU authors or editors

Publication details

All authors or editors: Oueslati, Yathreb; El Bakri, Youness; Valkonen, Arto; Gómez García, Carlos J.; Anouar, El Hassane; Smirani, Wajda

Journal or series: Journal of Solid State Chemistry

ISSN: 0022-4596

eISSN: 1095-726X

Publication year: 2021

Volume: 301

Article number: 122319

Publisher: Elsevier

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1016/j.jssc.2021.122319

Publication open access: Not open

Publication channel open access: Channel is not openly available

Abstract

Interaction of the diphosphoric acid (H4P2O7) and organic ligand (3.4-dimethylaniline) with transition metal ions, cobalt (II) chloride leads to the formation of novel stable Co(II)-diphosphate cluster with empirical formula (C8H12N)2[Co(H2P2O7)2(H2O)2].2H2O. The structure of the synthesized material was confirmed by single crystal XRD at 120 K. The crystal was plate and crystallized in the triclinic P space group with a = 7.5340(4) Å, b = 7.5445(4) Å, c = 13.6896(8) Å, α = 84.215(5)˚, β = 76.038(5)˚, γ = 74.284(5)˚, V = 726.38(7) Å3 and Z = 1. Full-matrix least-squares refinement converged at R = 0.035 and Rw = 0.088 for 3636 independent observed reflections. Indeed, the purity phase was confirmed by the powder X-ray diffraction. A detailed analysis of the intermolecular close interactions and their percentage contribution has been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. In this context, spectroscopic studies were performed to distinguish the different chemical functional groups and their environments in this molecule. To determine the optical properties, the UV-Visible and luminescence behavior were investigated. The magnetic properties have been investigated in the temperature range 2-300 k. The geometry of the hybrid complex was optimized in the gas phase, using density functional theory (B3LYP) with the 6-31+G (d,p) basis sets, it is found that the calculated and the experimental results were in good consistency. Furthermore, the synthesized product was screened for its antioxidant activities. Molecular docking study was additionally carried.

Keywords: coordination complexes; cobalt; phosphates; crystals; physical properties; magnetic properties; density functional theory

Free keywords: transition metal; Co(II) diphosphate cluster; optimized geometry; magnetic properties; molecular docking

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Ministry reporting: Yes

VIRTA submission year: 2021

JUFO rating: 1